Showing NP-Card for Houttuynin (NP0336984)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:45:03 UTC
Updated at2024-09-11 08:45:03 UTC
NP-MRD IDNP0336984
Secondary Accession NumbersNone
Natural Product Identification
Common NameHouttuynin
DescriptionHouttuynin, also known as 3-oxo-dodecanal, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, houttuynin is considered to be a fatty aldehyde lipid molecule. Houttuynin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Houttuynin has been detected, but not quantified in, herbs and spices. This could make houttuynin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336984 (Houttuynin)

  Mrv0541 05061307542D          

 16 15  0  0  0  0            999 V2000
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
Download

3D MOL for NP0336984 (Houttuynin)

Download
3D SDF for NP0336984 (Houttuynin)
  Mrv0541 05061307542D          

 16 15  0  0  0  0            999 V2000
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3

> <INCHI_KEY>
XLYLQUQHYUOPIW-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.01479965343988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxotetradecanal

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.541545834000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.140494881482041

> <JCHEM_PKA_STRONGEST_BASIC>
-6.962187879457954

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
67.64939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanal

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336984 (Houttuynin)
Download
PDB for NP0336984 (Houttuynin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.214   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.787   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.788   7.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.787   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14   11   12   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Download
3D PDB for NP0336984 (Houttuynin)
Download
SMILES for NP0336984 (Houttuynin)
CCCCCCCCCCCC(=O)CC=O
Download
INCHI for NP0336984 (Houttuynin)
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
Download
View in JSmol
Synonyms
ValueSource
3-oxo-DodecanalHMDB
Decanol acetaldehydeHMDB
Decanoyl acetaldehydeHMDB
DecanoylacetaldehydeHMDB
HouttuynineHMDB
Chemical FormulaC14H26O2
Average Mass226.3550 Da
Monoisotopic Mass226.19328 Da
IUPAC Name3-oxotetradecanal
Traditional Name3-oxotetradecanal
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)CC=O
InChI Identifier
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
InChI KeyXLYLQUQHYUOPIW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty aldehydes  
Direct ParentFatty aldehydes  
Alternative Parents
Substituents
  • Fatty aldehyde
    • 

  • 1,3-dicarbonyl compound
    • 

  • Beta-ketoaldehyde
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.1ALOGPS
logP4.54ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity67.65 m³·mol⁻¹ChemAxon
Polarizability29.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034561  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013073  
KNApSAcK IDNot Available
Chemspider ID19297388  
KEGG Compound IDC16947  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14443308  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References